10967/122 - QDB Compounds

QsarDB Repository

Liu, S.; Cai, S.; Cao, C.; Li, Z. Molecular Electronegative Distance Vector (MEDV) Related to 15 Properties of Alkanes. J. Chem. Inf. Model. 2000, 40, 6, 1337–1348.

Compound

ID:38
Name:2-methyl-3-ethylpentane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C8H18/c1-5-8(6-2)7(3)4/h7-8H,5-6H2,1-4H3

Properties

BP: Boiling point [K]

ValueSource or prediction
388.75

experimental value

390.92

Model_16: Table 6A (Training set)

D: Density at 25C [g/cm^3]

ValueSource or prediction
715.2

experimental value

713.15

Model_17: Table 6B (Training set)

MR: Molar refraction at 20C [m^3/mol]

ValueSource or prediction
38.8362

experimental value

38.8

Model_7: Table 6C (Training set)

RI: Refraction index at 25C

ValueSource or prediction
1.4017

experimental value

1.4009

Model_18: Table 6D (Training set)

CT: Critical temperature [K]

ValueSource or prediction
568.15

experimental value

568

Model_19: Table 6E (Training set)

CP: Critical pressure [atm]

ValueSource or prediction
27.4

experimental value

27.05

Model_20: Table 6F (Training set)

ST: Surface tension at 20C [dyn/cm]

ValueSource or prediction
21.52

experimental value

21.48

Model_21: Table 6G (Training set)

MV: Molar volume at 20C [cm3/mol]

ValueSource or prediction
158.794

experimental value

158.729

Model_8: Table 6H (Training set)

HC: Heat capacity at 300K [J*K^-1*mol^-1]

ValueSource or prediction
193.05

experimental value

189.56

Model_9: Table 6I (Training set)

E: Enthalphy at 300K

ValueSource or prediction
34.31

experimental value

33.82

Model_10: Table 6J (Training set)

HV: Heat of vaporization at 25C [kJ/mol]

ValueSource or prediction
38.52

experimental value

38.77

Model_11: Table 6K (Training set)

HA: Heat of atomization at 25C [kJ/mol]

ValueSource or prediction
9874.99

experimental value

9872.99

Model_12: Table 6L (Training set)

HF: Standard heat of formation at 25C [kJ/mol]

ValueSource or prediction
210.39

experimental value

210.68

Model_13: Table 6M (Training set)

HFL: Heat of formation in liquid at 25C [kJ/mol]

ValueSource or prediction
59.69

experimental value

59.57

Model_14: Table 6N (Training set)

HFG: Heat of formation in gas at 25C [kJ/mol]

ValueSource or prediction
50.48

experimental value

50.55

Model_15: Table 6O (Training set)

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